[gmx-users] error running gromacs usinh charmm force field

[sarbani chattopadhyay]

hi, 
   Actualy in the same directory and there are files with .hdb .atp extensions, but the 
problem is that i am yet to know how to get those files which I am missing?
thanks
 sarbani  


On Thu, 17 Jan 2008 Justin A.Lemkul wrote :
>Take a look at the other force field files in the same directory.  What files
>are there (.rtp, .atp, .hdb, etc)?  You are still missing a lot of files.
>Search the mailing list archive for charmm; I recall seeing a few posts
>regarding where to download the necessary components, but I have never used
>them so I can't help much more than that.
>
>-Justin
>
>Quoting sarbani chattopadhyay <sarbani_c84 at rediffmail.com>:
>
> >   hi,
> >      I am trying to run gromacs using charmm force field.
> >     I run the perl program convert_charmm_to_gromacs.pl on the charmm force
> > field input
> > file.
> > the following 2 files were generated
> >                                                        ffcharmmbon.itp
> >                                                        ffcharmmnb.itp
> > these were added to "/usr/local/gromacs/share/gromacs/top"  and GMXLIB path
> > was set as
> >  "export GMXLIB=/usr/local/gromacs/share/gromacs/top"
> >
> > the 'pdb2gmx' command was run using the command:
> >  "pdb2gmx -f 1aoc-PPF.pdb -ff charmm -ignh -ter"
> > but the following error message is coming
> > "Library file ffcharmm.rtp not found in current dir nor in your GMXLIB path."
> >
> > Please help to solve this problem.
> >
> > thanks in advance.
> >
> >
>
>
>
>========================================
>
>Justin A. Lemkul
>Graduate Research Assistant
>Department of Biochemistry
>Virginia Tech
>Blacksburg, VA
>jalemkul at vt.edu | (540) 231-9080
>http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/
>
>========================================
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